2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

C22H15ClF3N3O4S2 — CID 2344302

IUPAC2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESCOc1ccc2nc(NC(=O)c3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)sc2c1
InChIInChI=1S/C22H15ClF3N3O4S2/c1-33-14-5-8-18-19(10-14)34-21(27-18)28-20(30)16-11-15(6-7-17(16)23)35(31,32)29-13-4-2-3-12(9-13)22(24,25)26/h2-11,29H,1H3,(H,27,28,30)
InChIKeyCXBIRVLZCYIRFC-UHFFFAOYSA-N
MW541.96 g/mol
LogP6.03
Rot. Bonds6

About 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (PubChem CID 2344302) has the molecular formula C22H15ClF3N3O4S2 and a molecular weight of 541.96 g/mol. Its IUPAC name is 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
PubChem CID2344302
Molecular FormulaC22H15ClF3N3O4S2
Molecular Weight541.96 g/mol
Exact Mass541.01
IUPAC Name2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESCOc1ccc2nc(NC(=O)c3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)sc2c1
InChIInChI=1S/C22H15ClF3N3O4S2/c1-33-14-5-8-18-19(10-14)34-21(27-18)28-20(30)16-11-15(6-7-17(16)23)35(31,32)29-13-4-2-3-12(9-13)22(24,25)26/h2-11,29H,1H3,(H,27,28,30)
InChIKeyCXBIRVLZCYIRFC-UHFFFAOYSA-N
XLogP6.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.96
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(propan-2-ylsulfamoyl)benzamide
CID 24568248
N-(3-acetylphenyl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 30880179
2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2374730
2-chloro-N-ethoxy-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 46536488
2-bromo-5-(tert-butylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 32935188
N-[6-[[4-(trifluoromethyl)phenyl]sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 141164540
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 17473219
N-[5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971880
2-chloro-5-[(4-methoxyphenyl)sulfamoyl]-N-(3-methylphenyl)benzamide
CID 1105127
2,5-dichloro-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5082587
2-chloro-N-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]benzamide
CID 14441731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The IUPAC name of 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (CID 2344302) is 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The InChIKey is CXBIRVLZCYIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4S2/c1-33-14-5-8-18-19(10-14)34-21(27-18)28-20(30)16-11-15(6-7-17(16)23)35(31,32)29-13-4-2-3-12(9-13)22(24,25)26/h2-11,29H,1H3,(H,27,28,30).
What are the key properties of 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide has a molecular weight of 541.96 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 2344302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).